vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:02:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.353 0.550 0.422- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.525 0.375 0.463- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.641 0.594 0.598- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.337 0.578 0.608- 33 0.98 7 1.65 18 0.281 0.495 0.525- 9 1.64 7 1.65 19 0.410 0.637 0.513- 40 0.97 8 1.68 20 0.409 0.643 0.330- 41 0.97 8 1.66 21 0.613 0.317 0.495- 54 0.98 12 1.66 22 0.607 0.441 0.432- 14 1.65 12 1.65 23 0.588 0.205 0.386- 61 0.97 13 1.68 24 0.603 0.206 0.212- 62 0.97 13 1.67 25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76 26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72 27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73 28 0.635 0.567 0.487- 14 1.74 15 1.75 16 1.76 29 0.622 0.602 0.298- 69 1.02 70 1.02 16 1.72 30 0.694 0.614 0.634- 72 1.02 71 1.02 15 1.73 31 0.352 0.510 0.372- 1 1.10 32 0.328 0.587 0.400- 1 1.11 33 0.361 0.610 0.595- 17 0.98 34 0.362 0.400 0.520- 2 1.10 35 0.353 0.423 0.633- 2 1.10 36 0.401 0.452 0.577- 2 1.10 37 0.489 0.562 0.411- 3 1.10 38 0.456 0.504 0.351- 3 1.10 39 0.458 0.501 0.469- 3 1.10 40 0.435 0.666 0.523- 19 0.97 41 0.437 0.652 0.301- 20 0.97 42 0.223 0.547 0.634- 9 1.49 43 0.203 0.527 0.478- 9 1.49 44 0.160 0.346 0.687- 10 1.49 45 0.196 0.442 0.761- 10 1.49 46 0.271 0.330 0.548- 11 1.49 47 0.191 0.299 0.544- 11 1.49 48 0.252 0.389 0.382- 26 1.02 49 0.197 0.375 0.376- 26 1.02 50 0.125 0.514 0.696- 27 1.02 51 0.103 0.460 0.622- 27 1.02 52 0.570 0.364 0.264- 4 1.10 53 0.624 0.338 0.290- 4 1.10 54 0.611 0.270 0.477- 21 0.98 55 0.506 0.408 0.419- 5 1.10 56 0.524 0.396 0.531- 5 1.10 57 0.508 0.326 0.466- 5 1.10 58 0.503 0.180 0.264- 6 1.10 59 0.503 0.257 0.205- 6 1.10 60 0.492 0.256 0.321- 6 1.10 61 0.591 0.156 0.384- 23 0.97 62 0.590 0.202 0.153- 24 0.97 63 0.673 0.457 0.541- 14 1.49 64 0.682 0.485 0.384- 14 1.49 65 0.614 0.657 0.605- 15 1.49 66 0.625 0.542 0.660- 15 1.49 67 0.561 0.620 0.416- 16 1.50 68 0.628 0.689 0.427- 16 1.49 69 0.606 0.563 0.269- 29 1.02 70 0.654 0.605 0.275- 29 1.02 71 0.716 0.577 0.652- 30 1.02 72 0.711 0.653 0.607- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.352947350 0.550268280 0.422157290 0.365544770 0.441300320 0.568607650 0.457259920 0.534785210 0.411696470 0.589014040 0.332390040 0.309707840 0.524981540 0.374658930 0.463322600 0.512160870 0.232699440 0.268159030 0.333910860 0.517265730 0.533213300 0.408189030 0.592385250 0.417972190 0.228660610 0.500891630 0.555886100 0.172973750 0.417814960 0.679163830 0.224615160 0.352158690 0.523384320 0.584237760 0.365959560 0.426689100 0.573063130 0.243303640 0.291798490 0.650614820 0.485844090 0.460365270 0.641367310 0.594470960 0.597741440 0.611235320 0.620579140 0.407955750 0.337150060 0.577537920 0.608479090 0.280989830 0.495277100 0.525278020 0.409786560 0.636807200 0.513068270 0.408509530 0.643273700 0.330185530 0.612863840 0.316886460 0.494715340 0.606885600 0.440995340 0.431714720 0.588344920 0.204672600 0.386070740 0.602781090 0.206307670 0.211910110 0.209010050 0.422170420 0.587319210 0.225833380 0.364524850 0.409767090 0.125467330 0.466150240 0.671982330 0.635121610 0.566925070 0.487444970 0.622224450 0.601537260 0.298381640 0.694392590 0.614286810 0.633901140 0.352499160 0.509835650 0.372123710 0.328015040 0.587440880 0.400158490 0.360937210 0.609670560 0.595422680 0.362224170 0.400302300 0.520109550 0.352870270 0.423243510 0.633111540 0.401256980 0.452277620 0.576901070 0.489040260 0.562434000 0.410921720 0.455833840 0.504195160 0.350724860 0.458224400 0.500623650 0.469127410 0.435044380 0.666111760 0.523355180 0.436851660 0.652083280 0.301414530 0.222871400 0.546535370 0.633901080 0.203135080 0.527434040 0.478189860 0.160082040 0.346119670 0.687296670 0.196009440 0.442153930 0.761064480 0.270540510 0.330470010 0.548293250 0.191480680 0.298740850 0.543658030 0.252266530 0.388526540 0.381827690 0.197358170 0.375190460 0.375760360 0.125269210 0.513736250 0.695764290 0.102793700 0.460215400 0.622218760 0.569598630 0.364158570 0.263765490 0.624341470 0.337536220 0.290118280 0.611312790 0.269746360 0.477232180 0.505866340 0.407634980 0.418766310 0.523767230 0.396139100 0.530840100 0.508194870 0.325750240 0.465705390 0.502824110 0.179596560 0.263502250 0.502930580 0.256882520 0.204782590 0.491738450 0.255628820 0.320885940 0.591001300 0.156326040 0.383823900 0.589571960 0.202296300 0.153190030 0.672621220 0.457029230 0.541010370 0.682348040 0.485414910 0.383721690 0.614096580 0.656731960 0.604549020 0.625241900 0.541559530 0.659776560 0.561499320 0.619664480 0.416139450 0.628164160 0.689354880 0.426663480 0.605970390 0.562789370 0.268864520 0.653906820 0.604845570 0.274570010 0.715758090 0.577131240 0.651957320 0.711336520 0.653440070 0.606837350 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.35294735 0.55026828 0.42215729 0.36554477 0.44130032 0.56860765 0.45725992 0.53478521 0.41169647 0.58901404 0.33239004 0.30970784 0.52498154 0.37465893 0.46332260 0.51216087 0.23269944 0.26815903 0.33391086 0.51726573 0.53321330 0.40818903 0.59238525 0.41797219 0.22866061 0.50089163 0.55588610 0.17297375 0.41781496 0.67916383 0.22461516 0.35215869 0.52338432 0.58423776 0.36595956 0.42668910 0.57306313 0.24330364 0.29179849 0.65061482 0.48584409 0.46036527 0.64136731 0.59447096 0.59774144 0.61123532 0.62057914 0.40795575 0.33715006 0.57753792 0.60847909 0.28098983 0.49527710 0.52527802 0.40978656 0.63680720 0.51306827 0.40850953 0.64327370 0.33018553 0.61286384 0.31688646 0.49471534 0.60688560 0.44099534 0.43171472 0.58834492 0.20467260 0.38607074 0.60278109 0.20630767 0.21191011 0.20901005 0.42217042 0.58731921 0.22583338 0.36452485 0.40976709 0.12546733 0.46615024 0.67198233 0.63512161 0.56692507 0.48744497 0.62222445 0.60153726 0.29838164 0.69439259 0.61428681 0.63390114 0.35249916 0.50983565 0.37212371 0.32801504 0.58744088 0.40015849 0.36093721 0.60967056 0.59542268 0.36222417 0.40030230 0.52010955 0.35287027 0.42324351 0.63311154 0.40125698 0.45227762 0.57690107 0.48904026 0.56243400 0.41092172 0.45583384 0.50419516 0.35072486 0.45822440 0.50062365 0.46912741 0.43504438 0.66611176 0.52335518 0.43685166 0.65208328 0.30141453 0.22287140 0.54653537 0.63390108 0.20313508 0.52743404 0.47818986 0.16008204 0.34611967 0.68729667 0.19600944 0.44215393 0.76106448 0.27054051 0.33047001 0.54829325 0.19148068 0.29874085 0.54365803 0.25226653 0.38852654 0.38182769 0.19735817 0.37519046 0.37576036 0.12526921 0.51373625 0.69576429 0.10279370 0.46021540 0.62221876 0.56959863 0.36415857 0.26376549 0.62434147 0.33753622 0.29011828 0.61131279 0.26974636 0.47723218 0.50586634 0.40763498 0.41876631 0.52376723 0.39613910 0.53084010 0.50819487 0.32575024 0.46570539 0.50282411 0.17959656 0.26350225 0.50293058 0.25688252 0.20478259 0.49173845 0.25562882 0.32088594 0.59100130 0.15632604 0.38382390 0.58957196 0.20229630 0.15319003 0.67262122 0.45702923 0.54101037 0.68234804 0.48541491 0.38372169 0.61409658 0.65673196 0.60454902 0.62524190 0.54155953 0.65977656 0.56149932 0.61966448 0.41613945 0.62816416 0.68935488 0.42666348 0.60597039 0.56278937 0.26886452 0.65390682 0.60484557 0.27457001 0.71575809 0.57713124 0.65195732 0.71133652 0.65344007 0.60683735 position of ions in cartesian coordinates (Angst): 10.58842050 11.00536560 6.33235935 10.96634310 8.82600640 8.52911475 13.71779760 10.69570420 6.17544705 17.67042120 6.64780080 4.64561760 15.74944620 7.49317860 6.94983900 15.36482610 4.65398880 4.02238545 10.01732580 10.34531460 7.99819950 12.24567090 11.84770500 6.26958285 6.85981830 10.01783260 8.33829150 5.18921250 8.35629920 10.18745745 6.73845480 7.04317380 7.85076480 17.52713280 7.31919120 6.40033650 17.19189390 4.86607280 4.37697735 19.51844460 9.71688180 6.90547905 19.24101930 11.88941920 8.96612160 18.33705960 12.41158280 6.11933625 10.11450180 11.55075840 9.12718635 8.42969490 9.90554200 7.87917030 12.29359680 12.73614400 7.69602405 12.25528590 12.86547400 4.95278295 18.38591520 6.33772920 7.42073010 18.20656800 8.81990680 6.47572080 17.65034760 4.09345200 5.79106110 18.08343270 4.12615340 3.17865165 6.27030150 8.44340840 8.80978815 6.77500140 7.29049700 6.14650635 3.76401990 9.32300480 10.07973495 19.05364830 11.33850140 7.31167455 18.66673350 12.03074520 4.47572460 20.83177770 12.28573620 9.50851710 10.57497480 10.19671300 5.58185565 9.84045120 11.74881760 6.00237735 10.82811630 12.19341120 8.93134020 10.86672510 8.00604600 7.80164325 10.58610810 8.46487020 9.49667310 12.03770940 9.04555240 8.65351605 14.67120780 11.24868000 6.16382580 13.67501520 10.08390320 5.26087290 13.74673200 10.01247300 7.03691115 13.05133140 13.32223520 7.85032770 13.10554980 13.04166560 4.52121795 6.68614200 10.93070740 9.50851620 6.09405240 10.54868080 7.17284790 4.80246120 6.92239340 10.30945005 5.88028320 8.84307860 11.41596720 8.11621530 6.60940020 8.22439875 5.74442040 5.97481700 8.15487045 7.56799590 7.77053080 5.72741535 5.92074510 7.50380920 5.63640540 3.75807630 10.27472500 10.43646435 3.08381100 9.20430800 9.33328140 17.08795890 7.28317140 3.95648235 18.73024410 6.75072440 4.35177420 18.33938370 5.39492720 7.15848270 15.17599020 8.15269960 6.28149465 15.71301690 7.92278200 7.96260150 15.24584610 6.51500480 6.98558085 15.08472330 3.59193120 3.95253375 15.08791740 5.13765040 3.07173885 14.75215350 5.11257640 4.81328910 17.73003900 3.12652080 5.75735850 17.68715880 4.04592600 2.29785045 20.17863660 9.14058460 8.11515555 20.47044120 9.70829820 5.75582535 18.42289740 13.13463920 9.06823530 18.75725700 10.83119060 9.89664840 16.84497960 12.39328960 6.24209175 18.84492480 13.78709760 6.39995220 18.17911170 11.25578740 4.03296780 19.61720460 12.09691140 4.11855015 21.47274270 11.54262480 9.77935980 21.34009560 13.06880140 9.10256025 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 1508470. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2395 Maximum index for augmentation-charges 4257 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1618406E+04 (-0.4227444E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20166.67588820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67692558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02631311 eigenvalues EBANDS = -932.57272670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.40568267 eV energy without entropy = 1618.43199578 energy(sigma->0) = 1618.41445371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320850E+04 (-0.1243540E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20166.67588820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67692558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05065773 eigenvalues EBANDS = -2253.49977534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 297.55560487 eV energy without entropy = 297.50494713 energy(sigma->0) = 297.53871896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6549267E+03 (-0.6513190E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20166.67588820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67692558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01830877 eigenvalues EBANDS = -2908.39413921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.37110796 eV energy without entropy = -357.38941673 energy(sigma->0) = -357.37721088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7603977E+02 (-0.7572121E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20166.67588820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67692558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03026187 eigenvalues EBANDS = -2984.44586171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.41087736 eV energy without entropy = -433.44113923 energy(sigma->0) = -433.42096465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1737692E+01 (-0.1735493E+01) number of electron 183.9999960 magnetization augmentation part 8.2975879 magnetization Broyden mixing: rms(total) = 0.42677E+01 rms(broyden)= 0.42652E+01 rms(prec ) = 0.44281E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20166.67588820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67692558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03047236 eigenvalues EBANDS = -2986.18376440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.14856955 eV energy without entropy = -435.17904192 energy(sigma->0) = -435.15872701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4605416E+02 (-0.1514207E+02) number of electron 183.9999961 magnetization augmentation part 6.3935399 magnetization Broyden mixing: rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01 rms(prec ) = 0.21212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 1.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20593.70812333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04334187 PAW double counting = 10127.24118941 -9981.76020701 entropy T*S EENTRO = 0.03871744 eigenvalues EBANDS = -2533.34476783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09441095 eV energy without entropy = -389.13312839 energy(sigma->0) = -389.10731676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3495038E+01 (-0.1234351E+01) number of electron 183.9999961 magnetization augmentation part 6.1016943 magnetization Broyden mixing: rms(total) = 0.10424E+01 rms(broyden)= 0.10422E+01 rms(prec ) = 0.10675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20732.77037440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.21411953 PAW double counting = 15022.69225640 -14877.92353244 entropy T*S EENTRO = 0.03868628 eigenvalues EBANDS = -2398.24596687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59937300 eV energy without entropy = -385.63805928 energy(sigma->0) = -385.61226843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1442927E+01 (-0.2309475E+00) number of electron 183.9999961 magnetization augmentation part 6.1973113 magnetization Broyden mixing: rms(total) = 0.42682E+00 rms(broyden)= 0.42676E+00 rms(prec ) = 0.44578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.2688 1.0748 1.0748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20804.37828499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23735407 PAW double counting = 17260.33191535 -17115.77555869 entropy T*S EENTRO = 0.02068289 eigenvalues EBANDS = -2328.98799356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15644643 eV energy without entropy = -384.17712932 energy(sigma->0) = -384.16334073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5776308E+00 (-0.7409040E-01) number of electron 183.9999961 magnetization augmentation part 6.1673975 magnetization Broyden mixing: rms(total) = 0.10520E+00 rms(broyden)= 0.10504E+00 rms(prec ) = 0.12381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 2.3127 1.0483 0.9842 0.9842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20884.40294966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.41588529 PAW double counting = 18923.64622836 -18779.38984885 entropy T*S EENTRO = 0.03704796 eigenvalues EBANDS = -2252.28061724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57881563 eV energy without entropy = -383.61586359 energy(sigma->0) = -383.59116495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5543933E-01 (-0.1340247E-01) number of electron 183.9999961 magnetization augmentation part 6.1558656 magnetization Broyden mixing: rms(total) = 0.78500E-01 rms(broyden)= 0.78401E-01 rms(prec ) = 0.94546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2538 2.2694 1.3119 0.9882 0.9882 0.7111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20902.58491406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.96236914 PAW double counting = 19012.81623880 -18868.52941731 entropy T*S EENTRO = 0.03897147 eigenvalues EBANDS = -2234.62206284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52337630 eV energy without entropy = -383.56234777 energy(sigma->0) = -383.53636679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1773926E-01 (-0.9405794E-02) number of electron 183.9999961 magnetization augmentation part 6.1534228 magnetization Broyden mixing: rms(total) = 0.59368E-01 rms(broyden)= 0.59270E-01 rms(prec ) = 0.74898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 2.0238 2.0238 1.0864 1.0864 0.7042 0.5710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20913.70480885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16662690 PAW double counting = 18998.80799645 -18854.46786937 entropy T*S EENTRO = 0.03736137 eigenvalues EBANDS = -2223.74038205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50563705 eV energy without entropy = -383.54299841 energy(sigma->0) = -383.51809083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1998091E-01 (-0.1741069E-02) number of electron 183.9999961 magnetization augmentation part 6.1552273 magnetization Broyden mixing: rms(total) = 0.39847E-01 rms(broyden)= 0.39749E-01 rms(prec ) = 0.53584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 2.4534 2.4534 1.1230 1.1230 1.0175 0.5547 0.5547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20928.61787421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43314622 PAW double counting = 18979.48954799 -18835.08959033 entropy T*S EENTRO = 0.04035707 eigenvalues EBANDS = -2209.13668140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48565614 eV energy without entropy = -383.52601321 energy(sigma->0) = -383.49910850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5853480E-02 (-0.1003081E-01) number of electron 183.9999961 magnetization augmentation part 6.1528047 magnetization Broyden mixing: rms(total) = 0.71041E-01 rms(broyden)= 0.70769E-01 rms(prec ) = 0.82161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 2.6099 2.6099 1.0316 1.0316 0.9890 0.9890 0.4875 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20947.29702417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78899434 PAW double counting = 18976.28921648 -18831.84434073 entropy T*S EENTRO = 0.03835049 eigenvalues EBANDS = -2190.85043759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47980266 eV energy without entropy = -383.51815315 energy(sigma->0) = -383.49258616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.4002685E-02 (-0.1093256E-01) number of electron 183.9999961 magnetization augmentation part 6.1505078 magnetization Broyden mixing: rms(total) = 0.33303E-01 rms(broyden)= 0.32821E-01 rms(prec ) = 0.40378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 2.7388 2.6618 1.0783 1.0783 0.9645 0.9645 0.6081 0.6081 0.3088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20954.61816365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91254178 PAW double counting = 18968.11970845 -18823.66705496 entropy T*S EENTRO = 0.03988890 eigenvalues EBANDS = -2183.65815901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47579998 eV energy without entropy = -383.51568887 energy(sigma->0) = -383.48909628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5904495E-02 (-0.2083546E-02) number of electron 183.9999961 magnetization augmentation part 6.1493189 magnetization Broyden mixing: rms(total) = 0.23614E-01 rms(broyden)= 0.23517E-01 rms(prec ) = 0.29674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 3.2941 2.5069 1.1545 1.1545 1.0115 1.0115 0.7463 0.6086 0.6086 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20960.75660216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97968252 PAW double counting = 18954.51597530 -18810.05479041 entropy T*S EENTRO = 0.03975619 eigenvalues EBANDS = -2177.60116443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48170447 eV energy without entropy = -383.52146066 energy(sigma->0) = -383.49495654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7620395E-02 (-0.5857655E-03) number of electron 183.9999961 magnetization augmentation part 6.1485971 magnetization Broyden mixing: rms(total) = 0.10811E-01 rms(broyden)= 0.10727E-01 rms(prec ) = 0.15855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 3.9455 2.4732 1.8864 1.1014 1.1014 0.9635 0.9635 0.7497 0.5919 0.5919 0.3287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20968.41613338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05922932 PAW double counting = 18939.70796135 -18795.23725719 entropy T*S EENTRO = 0.03812153 eigenvalues EBANDS = -2170.03668501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48932487 eV energy without entropy = -383.52744639 energy(sigma->0) = -383.50203204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1379111E-01 (-0.3661244E-03) number of electron 183.9999961 magnetization augmentation part 6.1485879 magnetization Broyden mixing: rms(total) = 0.83700E-02 rms(broyden)= 0.83668E-02 rms(prec ) = 0.11050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 5.0914 2.5826 2.3953 1.1515 1.0897 1.0897 0.9480 0.8627 0.8627 0.5875 0.5875 0.3284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20976.54831932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11712110 PAW double counting = 18927.13277425 -18782.65875674 entropy T*S EENTRO = 0.03839401 eigenvalues EBANDS = -2161.97976778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50311597 eV energy without entropy = -383.54150998 energy(sigma->0) = -383.51591398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1173553E-01 (-0.3041527E-03) number of electron 183.9999961 magnetization augmentation part 6.1484648 magnetization Broyden mixing: rms(total) = 0.78098E-02 rms(broyden)= 0.77848E-02 rms(prec ) = 0.92885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 5.7276 2.6703 2.4644 1.3374 1.1399 1.1399 0.9473 0.9473 0.7739 0.7739 0.5903 0.5903 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20981.59549736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13639334 PAW double counting = 18923.62581104 -18779.15108507 entropy T*S EENTRO = 0.03811108 eigenvalues EBANDS = -2156.96402304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51485150 eV energy without entropy = -383.55296258 energy(sigma->0) = -383.52755519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7128679E-02 (-0.6350878E-04) number of electron 183.9999961 magnetization augmentation part 6.1484434 magnetization Broyden mixing: rms(total) = 0.48044E-02 rms(broyden)= 0.47599E-02 rms(prec ) = 0.57768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 5.9408 2.8642 2.4782 1.2570 1.2570 1.2696 0.9799 0.9799 0.9116 0.9116 0.7721 0.5856 0.5856 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20983.04244392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13389840 PAW double counting = 18927.02881028 -18782.55381940 entropy T*S EENTRO = 0.03874064 eigenvalues EBANDS = -2155.52260468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52198018 eV energy without entropy = -383.56072082 energy(sigma->0) = -383.53489372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6040248E-02 (-0.3375741E-04) number of electron 183.9999961 magnetization augmentation part 6.1482877 magnetization Broyden mixing: rms(total) = 0.26962E-02 rms(broyden)= 0.26949E-02 rms(prec ) = 0.33830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5923 6.6751 3.3151 2.4082 2.0436 1.2482 1.2482 0.9590 0.9590 0.8862 0.8862 0.8775 0.8775 0.5863 0.5863 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20983.71113090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12565819 PAW double counting = 18933.01567433 -18788.54064027 entropy T*S EENTRO = 0.03856294 eigenvalues EBANDS = -2154.85158323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52802043 eV energy without entropy = -383.56658336 energy(sigma->0) = -383.54087474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4917949E-02 (-0.3150075E-04) number of electron 183.9999961 magnetization augmentation part 6.1483111 magnetization Broyden mixing: rms(total) = 0.23962E-02 rms(broyden)= 0.23946E-02 rms(prec ) = 0.27750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6480 7.3514 3.7124 2.4342 2.4342 1.0123 1.0123 1.1538 1.1538 1.0070 1.0070 0.8834 0.8834 0.8202 0.5868 0.5868 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.28055056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11653873 PAW double counting = 18936.44359914 -18791.96736613 entropy T*S EENTRO = 0.03857956 eigenvalues EBANDS = -2154.27917762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53293838 eV energy without entropy = -383.57151793 energy(sigma->0) = -383.54579823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1943698E-02 (-0.8832708E-05) number of electron 183.9999961 magnetization augmentation part 6.1482000 magnetization Broyden mixing: rms(total) = 0.10214E-02 rms(broyden)= 0.10137E-02 rms(prec ) = 0.12524E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6965 7.6537 4.0170 2.4858 2.4858 1.5043 1.5043 1.0491 1.0491 1.0356 1.0356 0.9115 0.9115 0.8475 0.8475 0.5867 0.5867 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.50434754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11363662 PAW double counting = 18936.40805966 -18791.93133591 entropy T*S EENTRO = 0.03848700 eigenvalues EBANDS = -2154.05482042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53488207 eV energy without entropy = -383.57336907 energy(sigma->0) = -383.54771107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1385007E-02 (-0.7883235E-05) number of electron 183.9999961 magnetization augmentation part 6.1481297 magnetization Broyden mixing: rms(total) = 0.91331E-03 rms(broyden)= 0.91276E-03 rms(prec ) = 0.10348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7050 7.9747 4.4767 2.5265 2.5265 1.5830 1.0765 1.0765 1.2524 1.2524 1.0363 1.0363 0.8486 0.8486 0.8368 0.8368 0.5867 0.5867 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.57758166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11199168 PAW double counting = 18934.62478639 -18790.14823034 entropy T*S EENTRO = 0.03851412 eigenvalues EBANDS = -2153.98118578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53626708 eV energy without entropy = -383.57478120 energy(sigma->0) = -383.54910512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3803834E-03 (-0.1372972E-05) number of electron 183.9999961 magnetization augmentation part 6.1481159 magnetization Broyden mixing: rms(total) = 0.58309E-03 rms(broyden)= 0.58121E-03 rms(prec ) = 0.67636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7578 8.3519 4.7404 2.6170 2.6170 1.6957 1.6957 1.2564 1.2564 1.0367 1.0367 1.0151 1.0151 0.8917 0.8917 0.9614 0.8169 0.5867 0.5867 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.61224319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11164554 PAW double counting = 18935.17204703 -18790.69560343 entropy T*S EENTRO = 0.03847888 eigenvalues EBANDS = -2153.94641079 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53664746 eV energy without entropy = -383.57512634 energy(sigma->0) = -383.54947376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.3723603E-03 (-0.2840990E-05) number of electron 183.9999961 magnetization augmentation part 6.1482120 magnetization Broyden mixing: rms(total) = 0.70272E-03 rms(broyden)= 0.70186E-03 rms(prec ) = 0.76850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7540 8.5534 5.0700 2.9158 2.5024 2.0798 1.5041 1.2022 1.2022 1.0172 1.0172 1.1226 0.9979 0.9979 0.8873 0.8873 0.5867 0.5867 0.8106 0.8106 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.62894284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11117148 PAW double counting = 18934.84632189 -18790.36974845 entropy T*S EENTRO = 0.03845236 eigenvalues EBANDS = -2153.92971278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53701982 eV energy without entropy = -383.57547219 energy(sigma->0) = -383.54983728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1079324E-03 (-0.4075417E-06) number of electron 183.9999961 magnetization augmentation part 6.1481851 magnetization Broyden mixing: rms(total) = 0.34536E-03 rms(broyden)= 0.34482E-03 rms(prec ) = 0.38752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7658 8.6772 5.3048 3.0896 2.4941 2.1849 1.2326 1.2326 1.2927 1.2927 1.3134 1.0360 1.0360 0.9783 0.9783 0.5867 0.5867 0.8692 0.8692 0.8838 0.8137 0.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.63542524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11150557 PAW double counting = 18934.54359166 -18790.06713388 entropy T*S EENTRO = 0.03847257 eigenvalues EBANDS = -2153.92357693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53712776 eV energy without entropy = -383.57560032 energy(sigma->0) = -383.54995195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.7675258E-04 (-0.4175087E-06) number of electron 183.9999961 magnetization augmentation part 6.1481440 magnetization Broyden mixing: rms(total) = 0.18678E-03 rms(broyden)= 0.18614E-03 rms(prec ) = 0.22560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7570 8.6988 5.5796 3.1805 2.3563 2.3563 1.7879 1.1957 1.1957 0.3286 1.1965 1.1965 0.5867 0.5867 1.0004 1.0004 1.0151 1.0151 0.8723 0.8723 0.9648 0.8342 0.8342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.63443480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11140352 PAW double counting = 18934.44663436 -18789.97020150 entropy T*S EENTRO = 0.03847576 eigenvalues EBANDS = -2153.92452035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53720451 eV energy without entropy = -383.57568027 energy(sigma->0) = -383.55002976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.5173563E-04 (-0.1248355E-06) number of electron 183.9999961 magnetization augmentation part 6.1481467 magnetization Broyden mixing: rms(total) = 0.15789E-03 rms(broyden)= 0.15696E-03 rms(prec ) = 0.18260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7869 8.7921 5.8329 3.5803 2.4904 2.4904 1.1831 1.1831 1.6030 1.6030 0.3286 1.1524 1.1524 0.5867 0.5867 1.0487 1.0487 1.0446 1.0446 0.8783 0.8783 0.9439 0.8235 0.8235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.63381098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11133373 PAW double counting = 18934.53144369 -18790.05502272 entropy T*S EENTRO = 0.03849004 eigenvalues EBANDS = -2153.92512852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53725624 eV energy without entropy = -383.57574629 energy(sigma->0) = -383.55008626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3667906E-04 (-0.1146561E-06) number of electron 183.9999961 magnetization augmentation part 6.1481478 magnetization Broyden mixing: rms(total) = 0.10825E-03 rms(broyden)= 0.10819E-03 rms(prec ) = 0.12290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8195 8.8131 6.2196 3.9783 2.6085 2.6085 2.0290 1.2025 1.2025 1.5888 0.3286 1.0502 1.0502 1.1433 1.1433 1.0480 1.0480 0.5867 0.5867 1.0032 1.0032 0.8830 0.8830 0.8298 0.8298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.63494658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11132071 PAW double counting = 18934.48725656 -18790.01083811 entropy T*S EENTRO = 0.03848460 eigenvalues EBANDS = -2153.92400860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53729292 eV energy without entropy = -383.57577752 energy(sigma->0) = -383.55012112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1814976E-04 (-0.9120271E-07) number of electron 183.9999961 magnetization augmentation part 6.1481562 magnetization Broyden mixing: rms(total) = 0.83593E-04 rms(broyden)= 0.83291E-04 rms(prec ) = 0.90235E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8036 8.8563 6.2845 4.0636 2.6524 2.6524 2.1335 1.1673 1.1673 1.2653 1.2653 0.3286 1.2286 1.2286 0.5867 0.5867 1.0691 1.0691 1.1782 1.0104 1.0104 0.8725 0.8725 0.9207 0.8099 0.8099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.63341066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11123162 PAW double counting = 18934.58462349 -18790.10818693 entropy T*S EENTRO = 0.03848009 eigenvalues EBANDS = -2153.92548718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53731107 eV energy without entropy = -383.57579116 energy(sigma->0) = -383.55013777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4878453E-05 (-0.2066295E-07) number of electron 183.9999961 magnetization augmentation part 6.1481562 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14648.15373291 -Hartree energ DENC = -20984.63270198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11123379 PAW double counting = 18934.59238630 -18790.11594381 entropy T*S EENTRO = 0.03848216 eigenvalues EBANDS = -2153.92621091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53731595 eV energy without entropy = -383.57579811 energy(sigma->0) = -383.55014334 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.6028 2 -57.5232 3 -57.9222 4 -57.7140 5 -57.6337 6 -58.0424 7 -93.1681 8 -93.4754 9 -93.2688 10 -92.9818 11 -92.9359 12 -93.2550 13 -93.6102 14 -93.3030 15 -93.0324 16 -93.1918 17 -79.4750 18 -79.9015 19 -80.4084 20 -80.1631 21 -79.5693 22 -79.9402 23 -80.5245 24 -80.3004 25 -72.1417 26 -72.3259 27 -72.4683 28 -72.1660 29 -72.6982 30 -72.3639 31 -41.7072 32 -41.6249 33 -43.5308 34 -41.3348 35 -41.2813 36 -41.3667 37 -41.7172 38 -41.7509 39 -41.6895 40 -44.7581 41 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-.462E-04 0.763E-05 0.254E+02 -.326E+02 0.113E+01 -.284E+02 0.326E+02 -.892E+00 0.299E+01 0.225E-01 -.263E+00 -.325E-04 0.131E-05 -.604E-05 -.228E+02 -.640E+02 0.507E+00 0.238E+02 0.668E+02 0.302E-01 -.102E+01 -.285E+01 -.571E+00 -.265E-04 -.148E-06 -.141E-04 0.196E+02 0.340E+02 0.653E+02 -.232E+02 -.394E+02 -.685E+02 0.351E+01 0.542E+01 0.319E+01 -.315E-04 -.585E-05 -.175E-04 -.891E+02 -.241E+02 0.529E+02 0.958E+02 0.247E+02 -.555E+02 -.670E+01 -.555E+00 0.258E+01 -.139E-04 -.464E-05 -.584E-05 -.779E+02 0.418E+02 -.380E+02 0.824E+02 -.470E+02 0.401E+02 -.449E+01 0.521E+01 -.202E+01 0.103E-03 -.146E-03 0.189E-04 -.669E+02 -.726E+02 0.136E+02 0.705E+02 0.782E+02 -.164E+02 -.356E+01 -.557E+01 0.276E+01 0.758E-04 0.121E-03 -.967E-04 ----------------------------------------------------------------------------------------------- -.433E+02 0.223E+02 0.918E+02 0.284E-13 -.227E-12 0.316E-12 0.433E+02 -.223E+02 -.918E+02 -.148E-02 -.111E-02 0.623E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.58842 11.00537 6.33236 0.011111 0.003664 -0.005952 10.96634 8.82601 8.52911 0.006923 -0.001457 0.004665 13.71780 10.69570 6.17545 -0.004217 0.013711 0.005213 17.67042 6.64780 4.64562 0.004681 0.007513 0.005389 15.74945 7.49318 6.94984 0.006709 -0.007959 -0.009195 15.36483 4.65399 4.02239 0.004394 0.004076 0.001586 10.01733 10.34531 7.99820 -0.034334 -0.016011 0.007219 12.24567 11.84770 6.26958 -0.013597 0.016966 0.003418 6.85982 10.01783 8.33829 -0.014163 -0.019284 0.012986 5.18921 8.35630 10.18746 -0.001268 0.018466 -0.021731 6.73845 7.04317 7.85076 -0.012385 0.014331 -0.012381 17.52713 7.31919 6.40034 -0.015621 -0.039656 0.010536 17.19189 4.86607 4.37698 -0.000662 -0.007766 -0.015953 19.51844 9.71688 6.90548 0.017257 -0.028081 0.036218 19.24102 11.88942 8.96612 0.200002 0.072936 0.098425 18.33706 12.41158 6.11934 -0.049501 0.002266 0.257991 10.11450 11.55076 9.12719 0.007927 0.003637 0.000509 8.42969 9.90554 7.87917 0.031409 0.014761 -0.005774 12.29360 12.73614 7.69602 0.010263 -0.008932 -0.003371 12.25529 12.86547 4.95278 -0.000476 0.012483 -0.000600 18.38592 6.33773 7.42073 0.007884 0.002521 -0.001130 18.20657 8.81991 6.47572 0.007744 0.029476 -0.007926 17.65035 4.09345 5.79106 -0.015779 0.003015 -0.001273 18.08343 4.12615 3.17865 -0.011058 -0.000771 0.005309 6.27030 8.44341 8.80979 0.006147 -0.000725 0.000994 6.77500 7.29050 6.14651 0.001399 0.009259 0.001294 3.76402 9.32300 10.07973 -0.000905 0.008580 0.008587 19.05365 11.33850 7.31167 -0.063558 -0.004249 -0.167436 18.66673 12.03075 4.47572 0.045326 -0.045186 -0.062149 20.83178 12.28574 9.50852 -0.087014 -0.021680 0.002105 10.57497 10.19671 5.58186 0.000395 -0.001224 0.001153 9.84045 11.74882 6.00238 0.000778 -0.006609 0.001692 10.82812 12.19341 8.93134 -0.001391 0.001170 0.001193 10.86673 8.00605 7.80164 -0.001662 -0.001522 0.001313 10.58611 8.46487 9.49667 0.000568 -0.001301 0.000401 12.03771 9.04555 8.65352 0.000420 -0.002367 0.000235 14.67121 11.24868 6.16383 -0.001155 0.002161 0.003798 13.67502 10.08390 5.26087 -0.004200 0.002024 -0.000417 13.74673 10.01247 7.03691 -0.007018 0.010723 -0.003218 13.05133 13.32224 7.85033 -0.005172 0.001959 0.000497 13.10555 13.04167 4.52122 -0.000164 0.002219 -0.000956 6.68614 10.93071 9.50852 0.004278 0.002730 -0.002335 6.09405 10.54868 7.17285 0.003346 0.004619 -0.004870 4.80246 6.92239 10.30945 0.003013 -0.004230 0.003572 5.88028 8.84308 11.41597 0.002471 0.002795 0.003390 8.11622 6.60940 8.22440 0.000604 -0.002467 -0.003043 5.74442 5.97482 8.15487 0.000283 -0.001167 0.002225 7.56800 7.77053 5.72742 -0.001292 0.000002 0.000909 5.92075 7.50381 5.63641 0.000375 0.001806 0.003258 3.75808 10.27473 10.43646 0.003828 0.002391 -0.000650 3.08381 9.20431 9.33328 0.002402 -0.002628 0.000481 17.08796 7.28317 3.95648 -0.000970 -0.000284 -0.003320 18.73024 6.75072 4.35177 -0.000190 -0.001334 -0.000221 18.33938 5.39493 7.15848 0.000471 0.003053 -0.001669 15.17599 8.15270 6.28149 0.014500 -0.016721 0.005080 15.71302 7.92278 7.96260 -0.001553 -0.001623 -0.000545 15.24585 6.51500 6.98558 0.002626 -0.002767 -0.001901 15.08472 3.59193 3.95253 0.003842 -0.003682 0.002786 15.08792 5.13765 3.07174 -0.001984 -0.005312 0.004655 14.75215 5.11258 4.81329 0.002445 -0.006509 0.002390 17.73004 3.12652 5.75736 0.007708 0.000650 -0.001384 17.68716 4.04593 2.29785 0.000074 0.000391 -0.003833 20.17864 9.14058 8.11516 -0.001790 0.003878 -0.009664 20.47044 9.70830 5.75583 -0.006844 0.005844 -0.005972 18.42290 13.13464 9.06824 -0.021386 -0.004948 -0.014822 18.75726 10.83119 9.89665 -0.017238 -0.011527 -0.022356 16.84498 12.39329 6.24209 0.009822 0.006974 -0.020259 18.84492 13.78710 6.39995 0.004147 -0.002145 -0.033779 18.17911 11.25579 4.03297 -0.025615 -0.011566 -0.027907 19.61720 12.09691 4.11855 0.018519 0.002680 -0.019811 21.47274 11.54262 9.77936 -0.018350 0.021615 -0.014071 21.34010 13.06880 9.10256 -0.013579 -0.023653 0.010400 ----------------------------------------------------------------------------------- total drift: -0.001843 0.026829 0.002616 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5373159514 eV energy without entropy= -383.5757981095 energy(sigma->0) = -383.55014334 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.193 4 0.672 1.491 0.013 2.176 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.192 7 0.667 0.959 0.334 1.959 8 0.672 0.959 0.317 1.948 9 0.674 0.965 0.272 1.912 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.235 1.895 12 0.667 0.959 0.335 1.961 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.913 15 0.678 0.981 0.237 1.896 16 0.679 0.979 0.238 1.896 17 1.245 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.201 20 1.246 2.943 0.011 4.199 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.190 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.964 2.236 0.014 3.214 30 0.963 2.235 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508470. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 302.385 User time (sec): 298.002 System time (sec): 4.383 Elapsed time (sec): 302.570 Maximum memory used (kb): 2888916. Average memory used (kb): N/A Minor page faults: 256335 Major page faults: 0 Voluntary context switches: 4384